LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -62.1666 0) to (31.0815 62.1666 3.61315) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.04024 5.04024 3.61315 Created 594 atoms create_atoms CPU = 0.00086689 secs 594 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.04024 5.04024 3.61315 Created 594 atoms create_atoms CPU = 0.000624895 secs 594 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 24 1 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1180 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 6.324 | 6.324 | 6.324 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4049.7552 0 -4049.7552 12185.366 38 0 -4107.1028 0 -4107.1028 -1378.9285 Loop time of 1.0483 on 1 procs for 38 steps with 1180 atoms 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4049.75521029 -4107.09898757 -4107.10284792 Force two-norm initial, final = 44.7437 0.238474 Force max component initial, final = 12.3557 0.0391898 Final line search alpha, max atom move = 1 0.0391898 Iterations, force evaluations = 38 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0196 | 1.0196 | 1.0196 | 0.0 | 97.26 Neigh | 0.017848 | 0.017848 | 0.017848 | 0.0 | 1.70 Comm | 0.0078132 | 0.0078132 | 0.0078132 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003075 | | | 0.29 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13782 ave 13782 max 13782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 450904 ave 450904 max 450904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 450904 Ave neighs/atom = 382.122 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.328 | 6.328 | 6.328 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -4107.1028 0 -4107.1028 -1378.9285 13962.856 41 0 -4107.1351 0 -4107.1351 -1508.6554 13963.652 Loop time of 0.0756111 on 1 procs for 3 steps with 1180 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4107.10284792 -4107.13355081 -4107.13507222 Force two-norm initial, final = 22.9116 4.53454 Force max component initial, final = 18.3647 4.40751 Final line search alpha, max atom move = 0.000142328 0.000627312 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.073763 | 0.073763 | 0.073763 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00136 | | | 1.80 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13779 ave 13779 max 13779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 451156 ave 451156 max 451156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451156 Ave neighs/atom = 382.336 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.466 | 6.466 | 6.466 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4107.1351 0 -4107.1351 -1508.6554 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1180 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13791 ave 13791 max 13791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 451232 ave 451232 max 451232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451232 Ave neighs/atom = 382.4 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.466 | 6.466 | 6.466 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -4107.1351 -4107.1351 31.026222 124.33313 3.619789 -1508.6554 -1508.6554 118.0062 -5150.6156 506.64328 2.2810544 272.50394 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1180 atoms 209.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13791 ave 13791 max 13791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 225616 ave 225616 max 225616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 451232 ave 451232 max 451232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 451232 Ave neighs/atom = 382.4 Neighbor list builds = 0 Dangerous builds = 0 1180 -4107.1350722179 eV 2.28105441437198 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01